Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 34 9 5684 908 137 Max 117 35 10 5691 935 142 Sum 4197 1245 357 204733 33131 5041 bravais-lattice index = 14 lattice parameter (alat) = 9.0367 a.u. unit-cell volume = 737.9471 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.036670 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 204733 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 33131 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 246, 112) NL pseudopotentials 0.51 Mb ( 123, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5691) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 246, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.93 Mb ( 272, 2, 112) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 93.99347, renormalised to 94.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 7.5 secs total energy = -994.57372597 Ry Harris-Foulkes estimate = -995.99149816 Ry estimated scf accuracy < 1.74412171 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 4.4 total cpu time spent up to now is 12.1 secs total energy = -993.78510138 Ry Harris-Foulkes estimate = -1001.28736448 Ry estimated scf accuracy < 35.28374736 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 4.1 total cpu time spent up to now is 16.8 secs total energy = -995.69154015 Ry Harris-Foulkes estimate = -995.80769384 Ry estimated scf accuracy < 0.21458620 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 4.4 total cpu time spent up to now is 21.8 secs total energy = -995.71591331 Ry Harris-Foulkes estimate = -995.79477366 Ry estimated scf accuracy < 0.65165383 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs total energy = -995.75648155 Ry Harris-Foulkes estimate = -995.77215064 Ry estimated scf accuracy < 0.16477394 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -995.75234593 Ry Harris-Foulkes estimate = -995.78164072 Ry estimated scf accuracy < 0.41367563 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.1 secs total energy = -995.76616660 Ry Harris-Foulkes estimate = -995.76793641 Ry estimated scf accuracy < 0.01532297 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 8.1 total cpu time spent up to now is 36.3 secs total energy = -995.76833695 Ry Harris-Foulkes estimate = -995.76878288 Ry estimated scf accuracy < 0.00754040 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-06, avg # of iterations = 2.3 total cpu time spent up to now is 39.5 secs total energy = -995.76842267 Ry Harris-Foulkes estimate = -995.76856662 Ry estimated scf accuracy < 0.00108409 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.5 total cpu time spent up to now is 44.2 secs total energy = -995.76864033 Ry Harris-Foulkes estimate = -995.76867643 Ry estimated scf accuracy < 0.00062585 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 1.4 total cpu time spent up to now is 47.1 secs total energy = -995.76865310 Ry Harris-Foulkes estimate = -995.76865978 Ry estimated scf accuracy < 0.00008601 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.15E-08, avg # of iterations = 5.6 total cpu time spent up to now is 51.5 secs total energy = -995.76866818 Ry Harris-Foulkes estimate = -995.76866829 Ry estimated scf accuracy < 0.00000180 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 6.1 total cpu time spent up to now is 58.1 secs total energy = -995.76867051 Ry Harris-Foulkes estimate = -995.76867073 Ry estimated scf accuracy < 0.00000355 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 60.9 secs total energy = -995.76867055 Ry Harris-Foulkes estimate = -995.76867057 Ry estimated scf accuracy < 0.00000062 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-10, avg # of iterations = 1.0 total cpu time spent up to now is 63.8 secs total energy = -995.76867055 Ry Harris-Foulkes estimate = -995.76867056 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 total cpu time spent up to now is 67.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -49.1654 -49.1654 -49.1053 -49.1053 -49.1053 -49.1053 -48.9278 -48.9278 -48.9278 -48.9278 -48.9278 -48.9278 -23.6782 -23.6782 -23.6782 -23.6782 -23.6253 -23.6253 -23.4432 -23.4432 -23.4432 -23.4432 -23.2517 -23.2517 -22.8325 -22.8325 -22.8325 -22.8325 -22.8295 -22.8295 -22.8123 -22.8123 -22.6165 -22.6165 -22.6165 -22.6165 -22.5501 -22.5501 -22.5501 -22.5501 -22.4977 -22.4977 -22.0758 -22.0758 -22.0689 -22.0689 -22.0689 -22.0689 7.9995 7.9995 11.7834 11.7834 11.7834 11.7834 11.8759 11.8759 12.6855 12.6855 12.6946 12.6946 12.6946 12.6946 12.8763 12.8763 12.8763 12.8763 12.9130 12.9130 13.2954 13.2954 13.4686 13.4686 13.4745 13.4745 13.4745 13.4745 13.4857 13.4857 13.4857 13.4857 13.9544 13.9544 13.9566 13.9566 13.9566 13.9566 14.0132 14.0132 14.0333 14.0333 14.0333 14.0333 14.1179 14.1179 14.3657 14.3657 14.3657 14.3657 15.5943 15.5943 15.5943 15.5943 15.7822 15.7822 15.7822 15.7822 15.8323 15.8323 16.6308 16.6309 16.6522 16.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4120 PWs) bands (ev): -49.1563 -49.1563 -49.1096 -49.1096 -49.0921 -49.0921 -48.9465 -48.9465 -48.9277 -48.9277 -48.9277 -48.9277 -23.6760 -23.6760 -23.6564 -23.6564 -23.5898 -23.5898 -23.4429 -23.4429 -23.4297 -23.4297 -23.2657 -23.2657 -22.8302 -22.8302 -22.8299 -22.8299 -22.8185 -22.8185 -22.7785 -22.7785 -22.6427 -22.6427 -22.6071 -22.6071 -22.5471 -22.5471 -22.5443 -22.5443 -22.5053 -22.5053 -22.1745 -22.1745 -22.0735 -22.0735 -22.0697 -22.0697 8.3045 8.3045 11.4467 11.4467 11.6272 11.6272 11.9569 11.9569 12.5032 12.5032 12.5079 12.5079 12.8526 12.8526 12.9267 12.9267 13.0295 13.0295 13.0334 13.0334 13.0834 13.0834 13.4328 13.4328 13.4515 13.4515 13.5304 13.5304 13.5353 13.5353 13.5857 13.5857 13.6877 13.6877 13.7108 13.7108 13.8588 13.8588 13.9126 13.9126 14.3305 14.3305 14.4683 14.4683 14.4825 14.4825 14.5267 14.5267 14.5917 14.5917 15.3900 15.3900 15.6741 15.6741 15.7532 15.7532 15.7628 15.7628 15.8064 15.8064 16.6993 16.6993 16.7073 16.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4124 PWs) bands (ev): -49.1381 -49.1381 -49.1214 -49.1214 -49.0514 -49.0514 -48.9946 -48.9946 -48.9278 -48.9278 -48.9278 -48.9278 -23.6695 -23.6695 -23.6602 -23.6602 -23.4905 -23.4905 -23.4503 -23.4503 -23.3797 -23.3797 -23.3080 -23.3080 -22.8270 -22.8270 -22.8269 -22.8269 -22.7649 -22.7649 -22.6991 -22.6991 -22.6671 -22.6671 -22.5801 -22.5801 -22.5613 -22.5613 -22.5313 -22.5313 -22.5183 -22.5183 -22.4207 -22.4207 -22.0731 -22.0731 -22.0715 -22.0715 9.1595 9.1595 10.3619 10.3619 11.5826 11.5826 11.8655 11.8655 12.3834 12.3834 12.3870 12.3870 12.8503 12.8503 12.8830 12.8830 12.8882 12.8882 13.0465 13.0465 13.1387 13.1387 13.2630 13.2630 13.6078 13.6078 13.6518 13.6518 13.6896 13.6896 13.6976 13.6976 13.8666 13.8666 13.8826 13.8826 13.8945 13.8945 13.9764 13.9764 14.5354 14.5354 14.7143 14.7143 14.7219 14.7219 14.9899 14.9899 15.1545 15.1545 15.2254 15.2254 15.5696 15.5696 15.5796 15.5796 15.6110 15.6110 15.8445 15.8445 16.8075 16.8080 16.8110 16.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4146 PWs) bands (ev): -49.1470 -49.1470 -49.1039 -49.1039 -49.0889 -49.0889 -48.9484 -48.9484 -48.9448 -48.9448 -48.9278 -48.9278 -23.6672 -23.6672 -23.6125 -23.6125 -23.5815 -23.5815 -23.4373 -23.4373 -23.4236 -23.4236 -23.2788 -23.2788 -22.8351 -22.8351 -22.8127 -22.8127 -22.7989 -22.7989 -22.7632 -22.7632 -22.6460 -22.6460 -22.6176 -22.6176 -22.5469 -22.5469 -22.5414 -22.5414 -22.5088 -22.5088 -22.1785 -22.1785 -22.1713 -22.1713 -22.0717 -22.0717 8.6014 8.6014 11.4169 11.4169 11.5738 11.5738 11.9372 11.9372 12.2682 12.2682 12.3528 12.3528 12.8371 12.8371 12.9386 12.9386 12.9467 12.9467 13.0623 13.0623 13.1665 13.1665 13.2364 13.2364 13.4700 13.4700 13.5105 13.5105 13.6013 13.6013 13.6396 13.6396 13.6698 13.6698 13.9553 13.9553 14.0359 14.0359 14.1695 14.1695 14.1889 14.1889 14.3879 14.3879 14.4099 14.4099 14.6308 14.6308 14.9795 14.9795 15.4895 15.4895 15.5285 15.5285 15.7071 15.7071 15.7918 15.7918 15.9470 15.9470 16.6111 16.6111 16.8128 16.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4143 PWs) bands (ev): -49.1314 -49.1314 -49.1088 -49.1088 -49.0521 -49.0521 -48.9952 -48.9952 -48.9464 -48.9464 -48.9278 -48.9278 -23.6661 -23.6661 -23.6003 -23.6003 -23.4865 -23.4865 -23.4422 -23.4422 -23.3838 -23.3838 -23.3181 -23.3181 -22.8341 -22.8341 -22.7946 -22.7946 -22.7500 -22.7500 -22.6905 -22.6905 -22.6665 -22.6665 -22.6011 -22.6011 -22.5612 -22.5612 -22.5366 -22.5366 -22.5117 -22.5117 -22.4196 -22.4196 -22.1753 -22.1753 -22.0722 -22.0722 9.4288 9.4288 10.5683 10.5683 11.6165 11.6165 11.9152 11.9152 12.1799 12.1799 12.2026 12.2026 12.4961 12.4961 12.7817 12.7817 12.9692 12.9692 13.1905 13.1905 13.2320 13.2320 13.3212 13.3212 13.5127 13.5127 13.5409 13.5409 13.7257 13.7257 13.8445 13.8445 13.8753 13.8753 13.9021 13.9021 13.9765 13.9765 14.2271 14.2271 14.4159 14.4159 14.4773 14.4773 14.7747 14.7747 15.1057 15.1057 15.3168 15.3168 15.4583 15.4583 15.5158 15.5158 15.6314 15.6314 15.6561 15.6561 16.0838 16.0838 16.5431 16.5431 16.6040 16.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 4140 PWs) bands (ev): -49.1263 -49.1263 -49.0717 -49.0717 -49.0464 -49.0464 -49.0023 -49.0023 -48.9882 -48.9882 -48.9278 -48.9278 -23.6671 -23.6671 -23.4937 -23.4937 -23.4667 -23.4667 -23.4253 -23.4253 -23.3897 -23.3897 -23.3486 -23.3486 -22.8329 -22.8329 -22.7246 -22.7246 -22.6883 -22.6883 -22.6779 -22.6779 -22.6571 -22.6571 -22.6293 -22.6293 -22.5734 -22.5734 -22.5400 -22.5400 -22.5062 -22.5062 -22.4287 -22.4287 -22.4059 -22.4059 -22.0727 -22.0727 10.1627 10.1627 11.0197 11.0197 11.2065 11.2065 11.7351 11.7351 11.9988 11.9988 12.0467 12.0467 12.1510 12.1510 12.7345 12.7345 13.0153 13.0153 13.1585 13.1585 13.2677 13.2677 13.3256 13.3256 13.3770 13.3770 13.7434 13.7434 13.7657 13.7657 13.8411 13.8411 14.0282 14.0282 14.0819 14.0819 14.1005 14.1005 14.1138 14.1138 14.2244 14.2244 14.8920 14.8920 15.0526 15.0526 15.3218 15.3218 15.3467 15.3467 15.3771 15.3771 15.5799 15.5799 15.6919 15.6919 16.1001 16.1001 16.3149 16.3149 16.4518 16.4518 16.5156 16.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2973 0.2973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4124 PWs) bands (ev): -49.1362 -49.1362 -49.0926 -49.0926 -49.0926 -49.0926 -48.9481 -48.9481 -48.9481 -48.9481 -48.9438 -48.9438 -23.6130 -23.6130 -23.6082 -23.6082 -23.5776 -23.5776 -23.4319 -23.4319 -23.4185 -23.4185 -23.2910 -23.2910 -22.8288 -22.8288 -22.7984 -22.7984 -22.7865 -22.7865 -22.7512 -22.7512 -22.6450 -22.6450 -22.6254 -22.6254 -22.5584 -22.5584 -22.5310 -22.5310 -22.5137 -22.5137 -22.1864 -22.1864 -22.1758 -22.1758 -22.1628 -22.1628 8.8898 8.8898 11.4197 11.4197 11.7527 11.7527 11.7615 11.7615 12.1891 12.1891 12.1914 12.1914 12.7450 12.7450 12.7922 12.7922 13.0364 13.0364 13.0456 13.0456 13.2302 13.2302 13.3018 13.3018 13.3069 13.3069 13.4923 13.4923 13.4927 13.4927 13.7866 13.7866 13.7919 13.7919 14.1079 14.1079 14.1569 14.1569 14.2700 14.2700 14.2707 14.2707 14.2820 14.2820 14.5348 14.5348 14.5531 14.5531 15.2181 15.2181 15.5065 15.5065 15.5401 15.5401 15.7518 15.7518 15.8739 15.8739 15.8999 15.8999 16.5824 16.5825 16.5891 16.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4155 PWs) bands (ev): -49.1176 -49.1176 -49.1028 -49.1028 -49.0531 -49.0531 -48.9956 -48.9956 -48.9472 -48.9472 -48.9460 -48.9460 -23.6064 -23.6064 -23.5961 -23.5961 -23.4832 -23.4832 -23.4362 -23.4362 -23.3863 -23.3863 -23.3275 -23.3275 -22.8224 -22.8224 -22.7803 -22.7803 -22.7375 -22.7375 -22.6824 -22.6824 -22.6664 -22.6664 -22.6064 -22.6064 -22.5728 -22.5728 -22.5322 -22.5322 -22.5159 -22.5159 -22.4197 -22.4197 -22.1847 -22.1847 -22.1653 -22.1653 9.6888 9.6888 10.7646 10.7646 11.7269 11.7269 11.8956 11.8956 12.0610 12.0610 12.1687 12.1687 12.4609 12.4609 12.5175 12.5175 13.0323 13.0323 13.1485 13.1485 13.2379 13.2379 13.2901 13.2901 13.5467 13.5467 13.5763 13.5763 13.6935 13.6935 13.7693 13.7693 13.7937 13.7937 14.0889 14.0889 14.1660 14.1660 14.2489 14.2489 14.4323 14.4323 14.4521 14.4521 14.9038 14.9038 15.0071 15.0071 15.4001 15.4001 15.4756 15.4756 15.6283 15.6283 15.7093 15.7093 15.8504 15.8504 16.0346 16.0346 16.3551 16.3551 16.4290 16.4290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1505 0.1505 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4154 PWs) bands (ev): -49.1081 -49.1081 -49.0685 -49.0685 -49.0484 -49.0484 -49.0014 -49.0014 -48.9902 -48.9902 -48.9469 -48.9469 -23.6021 -23.6021 -23.4887 -23.4887 -23.4680 -23.4680 -23.4243 -23.4243 -23.3904 -23.3904 -23.3556 -23.3556 -22.8092 -22.8092 -22.7162 -22.7162 -22.6848 -22.6848 -22.6740 -22.6740 -22.6576 -22.6576 -22.6186 -22.6186 -22.5821 -22.5821 -22.5387 -22.5387 -22.5174 -22.5174 -22.4343 -22.4343 -22.4027 -22.4027 -22.1743 -22.1743 10.3905 10.3905 11.1813 11.1813 11.3782 11.3782 11.8242 11.8242 11.9467 11.9467 12.0911 12.0911 12.1888 12.1888 12.5071 12.5071 13.0210 13.0210 13.1372 13.1372 13.1900 13.1900 13.2200 13.2200 13.3903 13.3903 13.7624 13.7624 13.7665 13.7665 13.8747 13.8747 13.9472 13.9472 14.0494 14.0494 14.1738 14.1738 14.2812 14.2812 14.4842 14.4842 14.7224 14.7224 14.8379 14.8379 15.2199 15.2199 15.5037 15.5037 15.5505 15.5505 15.7387 15.7387 15.7696 15.7696 16.0688 16.0688 16.0806 16.0806 16.2780 16.2780 16.5170 16.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9574 0.9574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4158 PWs) bands (ev): -49.0661 -49.0661 -49.0543 -49.0543 -49.0543 -49.0543 -48.9986 -48.9986 -48.9986 -48.9986 -48.9926 -48.9926 -23.4815 -23.4815 -23.4756 -23.4756 -23.4694 -23.4694 -23.4195 -23.4195 -23.3987 -23.3987 -23.3773 -23.3773 -22.7331 -22.7331 -22.6924 -22.6924 -22.6719 -22.6719 -22.6604 -22.6604 -22.6495 -22.6495 -22.5998 -22.5998 -22.5916 -22.5916 -22.5424 -22.5424 -22.5396 -22.5396 -22.4555 -22.4555 -22.4079 -22.4079 -22.3906 -22.3906 10.9814 10.9814 11.5547 11.5547 11.6805 11.6805 11.6907 11.6907 12.0273 12.0273 12.0362 12.0362 12.0799 12.0799 12.1802 12.1802 13.0497 13.0497 13.0621 13.0621 13.0895 13.0895 13.1043 13.1043 13.7188 13.7188 13.7573 13.7573 13.7825 13.7825 13.8777 13.8777 13.8820 13.8820 14.0739 14.0739 14.2569 14.2569 14.5001 14.5001 14.5020 14.5020 14.6372 14.6372 14.8133 14.8133 14.8209 14.8209 15.5028 15.5028 15.5513 15.5513 15.9133 15.9133 16.0627 16.0627 16.1267 16.1267 16.1323 16.1323 16.4281 16.4281 16.4350 16.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 4143 PWs) bands (ev): -49.1314 -49.1314 -49.1088 -49.1088 -49.0521 -49.0521 -48.9952 -48.9952 -48.9464 -48.9464 -48.9278 -48.9278 -23.6661 -23.6661 -23.6003 -23.6003 -23.4865 -23.4865 -23.4422 -23.4422 -23.3838 -23.3838 -23.3181 -23.3181 -22.8341 -22.8341 -22.7946 -22.7946 -22.7500 -22.7500 -22.6905 -22.6905 -22.6665 -22.6665 -22.6011 -22.6011 -22.5612 -22.5612 -22.5366 -22.5366 -22.5117 -22.5117 -22.4196 -22.4196 -22.1753 -22.1753 -22.0722 -22.0722 9.4288 9.4288 10.5683 10.5683 11.6165 11.6165 11.9152 11.9152 12.1799 12.1799 12.2026 12.2026 12.4961 12.4961 12.7817 12.7817 12.9692 12.9692 13.1905 13.1905 13.2320 13.2320 13.3212 13.3212 13.5127 13.5127 13.5409 13.5409 13.7257 13.7257 13.8445 13.8445 13.8753 13.8753 13.9021 13.9021 13.9765 13.9765 14.2271 14.2271 14.4159 14.4159 14.4773 14.4773 14.7747 14.7747 15.1057 15.1057 15.3168 15.3168 15.4583 15.4583 15.5158 15.5158 15.6314 15.6314 15.6561 15.6561 16.0838 16.0838 16.5431 16.5433 16.6040 16.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8803 ev ! total energy = -995.76867058 Ry Harris-Foulkes estimate = -995.76867058 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.85435593 Ry hartree contribution = 203.70142888 Ry xc contribution = -182.99482691 Ry ewald contribution = -716.62055212 Ry smearing contrib. (-TS) = -0.00036450 Ry convergence has been achieved in 16 iterations Writing output data file V3Fe.save init_run : 1.67s CPU 1.87s WALL ( 1 calls) electrons : 59.04s CPU 63.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.22s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.26s CPU 48.61s WALL ( 16 calls) sum_band : 8.63s CPU 10.20s WALL ( 16 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.19s CPU 0.18s WALL ( 17 calls) newd : 2.86s CPU 4.61s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 363 calls) cegterg : 45.58s CPU 46.55s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.70s WALL ( 176 calls) addusdens : 1.66s CPU 3.10s WALL ( 16 calls) Called by *egterg: h_psi : 23.30s CPU 23.74s WALL ( 804 calls) s_psi : 4.12s CPU 4.11s WALL ( 804 calls) g_psi : 0.04s CPU 0.04s WALL ( 617 calls) cdiaghg : 15.19s CPU 15.41s WALL ( 793 calls) cegterg:over : 1.54s CPU 1.50s WALL ( 617 calls) cegterg:upda : 1.14s CPU 1.16s WALL ( 617 calls) cegterg:last : 0.51s CPU 0.51s WALL ( 181 calls) cdiaghg:chol : 0.89s CPU 0.93s WALL ( 793 calls) cdiaghg:inve : 0.75s CPU 0.70s WALL ( 793 calls) cdiaghg:para : 1.24s CPU 1.26s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 17.55s CPU 17.90s WALL ( 804 calls) h_psi:vnl : 5.70s CPU 5.77s WALL ( 804 calls) add_vuspsi : 3.18s CPU 3.27s WALL ( 804 calls) General routines calbec : 3.48s CPU 3.49s WALL ( 980 calls) fft : 0.38s CPU 0.43s WALL ( 511 calls) ffts : 0.04s CPU 0.02s WALL ( 132 calls) fftw : 18.22s CPU 18.81s WALL ( 238620 calls) interpolate : 0.13s CPU 0.13s WALL ( 132 calls) Parallel routines fft_scatter : 6.64s CPU 7.17s WALL ( 239263 calls) PWSCF : 1m 3.42s CPU 1m 9.12s WALL This run was terminated on: 18:14:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=